REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ye9_1_C DATA FIRST_RESID 75 DATA SEQUENCE SENYALTTNQ GVRIADDQNS LRAGSRGPTL LEDFILREKI THFDHERIPE DATA SEQUENCE RIVHARGSAA HGYFQPYKSL SDITKADFLS DPNKITPVFV RFSTVQGGAG DATA SEQUENCE SADTVRDIRG FATKFYTEEG IFDLVGNNTP IFFIQDAHKF PDFVHAVKPE DATA SEQUENCE PHWAIPQGQS AHDTFWDYVS LQPETLHNVM WAMSDRGIPR SYRTMEGFGI DATA SEQUENCE HTFRLINAEG KATFVRFHWK PLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 75 S HA 0.000 nan 4.470 nan 0.000 0.327 75 S C 0.000 174.567 174.600 -0.055 0.000 1.055 75 S CA 0.000 58.187 58.200 -0.023 0.000 1.107 75 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 76 E N 2.148 122.300 120.200 -0.080 0.000 2.246 76 E HA 0.464 4.814 4.350 -0.001 0.000 0.266 76 E C -1.552 174.839 176.600 -0.349 0.000 0.880 76 E CA -0.387 55.883 56.400 -0.217 0.000 0.762 76 E CB 1.126 30.712 29.700 -0.190 0.000 1.180 76 E HN 0.470 nan 8.360 nan 0.000 0.416 77 N N 4.852 123.323 118.700 -0.382 0.000 2.602 77 N HA 0.181 4.920 4.740 -0.001 0.000 0.238 77 N C -0.977 174.352 175.510 -0.301 0.000 1.084 77 N CA -0.242 52.648 53.050 -0.267 0.000 0.952 77 N CB 0.386 38.783 38.487 -0.150 0.000 1.244 77 N HN 0.331 nan 8.380 nan 0.000 0.512 78 Y N 0.770 121.066 120.300 -0.007 0.000 2.534 78 Y HA 0.516 5.066 4.550 0.000 0.000 0.329 78 Y C 0.585 176.480 175.900 -0.007 0.000 1.154 78 Y CA -1.158 56.938 58.100 -0.007 0.000 1.192 78 Y CB 0.870 39.326 38.460 -0.008 0.000 1.275 78 Y HN 0.319 nan 8.280 nan 0.000 0.491 79 A N 1.562 124.495 122.820 0.188 0.000 2.388 79 A HA 0.415 4.735 4.320 -0.001 0.000 0.257 79 A C -0.791 176.836 177.584 0.073 0.000 1.095 79 A CA -0.502 51.592 52.037 0.094 0.000 0.791 79 A CB 0.045 19.087 19.000 0.071 0.000 1.029 79 A HN 0.686 nan 8.150 nan 0.000 0.489 80 L N 3.235 124.483 121.223 0.041 0.000 2.418 80 L HA 0.461 4.801 4.340 -0.001 0.000 0.274 80 L C 0.650 177.526 176.870 0.009 0.000 1.135 80 L CA 1.045 55.896 54.840 0.019 0.000 0.870 80 L CB 0.055 42.118 42.059 0.006 0.000 1.154 80 L HN 0.868 nan 8.230 nan 0.000 0.462 81 T N 0.519 115.073 114.554 0.000 0.000 2.907 81 T HA 0.670 5.020 4.350 -0.001 0.000 0.290 81 T C 0.304 175.003 174.700 -0.003 0.000 1.066 81 T CA -0.181 61.920 62.100 0.003 0.000 1.012 81 T CB 1.079 69.950 68.868 0.004 0.000 1.184 81 T HN 0.759 nan 8.240 nan 0.000 0.522 82 T N 0.253 114.819 114.554 0.020 0.000 2.701 82 T HA 0.176 4.525 4.350 -0.001 0.000 0.303 82 T C 1.092 175.802 174.700 0.017 0.000 1.030 82 T CA -0.527 61.593 62.100 0.032 0.000 1.010 82 T CB -0.096 68.836 68.868 0.108 0.000 1.007 82 T HN 0.588 nan 8.240 nan 0.000 0.532 83 N N 0.536 119.247 118.700 0.018 0.000 2.573 83 N HA -0.066 4.674 4.740 -0.001 0.000 0.187 83 N C 1.463 176.982 175.510 0.015 0.000 1.107 83 N CA 0.471 53.522 53.050 0.003 0.000 0.918 83 N CB -0.052 38.439 38.487 0.008 0.000 0.966 83 N HN 0.568 nan 8.380 nan 0.000 0.448 84 Q N -0.488 119.334 119.800 0.037 0.000 2.360 84 Q HA 0.164 4.504 4.340 -0.001 0.000 0.202 84 Q C 0.719 176.731 176.000 0.020 0.000 0.915 84 Q CA 0.107 55.927 55.803 0.029 0.000 0.943 84 Q CB 0.646 29.406 28.738 0.038 0.000 1.064 84 Q HN 0.389 nan 8.270 nan 0.000 0.511 85 G N 0.560 109.372 108.800 0.019 0.000 2.140 85 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.211 85 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.211 85 G C -0.183 174.734 174.900 0.028 0.000 1.013 85 G CA -0.013 45.093 45.100 0.009 0.000 0.705 85 G HN 0.179 nan 8.290 nan 0.000 0.508 86 V N 1.234 121.180 119.914 0.053 0.000 2.398 86 V HA 0.442 4.562 4.120 -0.001 0.000 0.286 86 V C 1.134 177.265 176.094 0.061 0.000 1.026 86 V CA -0.875 61.470 62.300 0.075 0.000 0.868 86 V CB 1.361 33.270 31.823 0.142 0.000 0.982 86 V HN 0.411 nan 8.190 nan 0.000 0.443 87 R N 4.390 124.919 120.500 0.048 0.000 2.522 87 R HA 0.322 4.662 4.340 -0.001 0.000 0.284 87 R C -0.493 175.821 176.300 0.024 0.000 1.032 87 R CA 0.071 56.191 56.100 0.033 0.000 1.049 87 R CB 0.441 30.760 30.300 0.031 0.000 0.956 87 R HN 0.567 nan 8.270 nan 0.000 0.422 88 I N 1.893 122.466 120.570 0.005 0.000 2.396 88 I HA 0.123 4.292 4.170 -0.001 0.000 0.292 88 I C 0.910 177.017 176.117 -0.016 0.000 0.999 88 I CA 0.166 61.455 61.300 -0.019 0.000 1.310 88 I CB 1.863 39.841 38.000 -0.036 0.000 1.404 88 I HN 0.761 nan 8.210 nan 0.000 0.496 89 A N 3.693 126.499 122.820 -0.024 0.000 2.013 89 A HA 0.107 4.427 4.320 -0.001 0.000 0.204 89 A C 0.470 178.041 177.584 -0.023 0.000 1.262 89 A CA 0.518 52.545 52.037 -0.016 0.000 0.800 89 A CB 0.248 19.243 19.000 -0.009 0.000 0.909 89 A HN 0.662 nan 8.150 nan 0.000 0.472 90 D N -0.136 120.243 120.400 -0.035 0.000 2.402 90 D HA 0.261 4.901 4.640 -0.001 0.000 0.252 90 D C -1.461 174.811 176.300 -0.048 0.000 1.294 90 D CA -0.284 53.695 54.000 -0.036 0.000 0.948 90 D CB 1.190 41.970 40.800 -0.034 0.000 1.202 90 D HN 0.034 nan 8.370 nan 0.000 0.561 91 D N 2.264 122.638 120.400 -0.042 0.000 2.434 91 D HA 0.050 4.690 4.640 -0.001 0.000 0.232 91 D C 0.575 176.847 176.300 -0.047 0.000 1.166 91 D CA 0.283 54.254 54.000 -0.049 0.000 0.830 91 D CB 0.480 41.255 40.800 -0.042 0.000 0.960 91 D HN 0.272 nan 8.370 nan 0.000 0.497 92 Q N -0.734 119.041 119.800 -0.043 0.000 2.280 92 Q HA 0.240 4.580 4.340 -0.001 0.000 0.244 92 Q C -0.154 175.821 176.000 -0.041 0.000 0.847 92 Q CA 0.196 55.975 55.803 -0.040 0.000 0.945 92 Q CB 0.782 29.501 28.738 -0.032 0.000 1.115 92 Q HN 0.224 nan 8.270 nan 0.000 0.513 93 N N 0.536 119.210 118.700 -0.043 0.000 2.229 93 N HA 0.314 5.053 4.740 -0.001 0.000 0.298 93 N C -0.889 174.592 175.510 -0.047 0.000 1.114 93 N CA -0.257 52.769 53.050 -0.040 0.000 0.776 93 N CB 2.045 40.512 38.487 -0.032 0.000 1.501 93 N HN -0.157 nan 8.380 nan 0.000 0.474 94 S N 0.859 116.535 115.700 -0.040 0.000 2.579 94 S HA 0.119 4.588 4.470 -0.001 0.000 0.275 94 S C 0.398 174.976 174.600 -0.036 0.000 1.345 94 S CA -0.568 57.608 58.200 -0.040 0.000 1.031 94 S CB 0.544 63.727 63.200 -0.028 0.000 0.892 94 S HN 0.415 nan 8.310 nan 0.000 0.529 95 L N 3.747 124.947 121.223 -0.038 0.000 2.418 95 L HA 0.311 4.650 4.340 -0.001 0.000 0.274 95 L C 0.260 177.123 176.870 -0.011 0.000 1.135 95 L CA 0.510 55.335 54.840 -0.024 0.000 0.870 95 L CB -0.212 41.833 42.059 -0.023 0.000 1.154 95 L HN 0.734 nan 8.230 nan 0.000 0.462 96 R N 4.218 124.713 120.500 -0.007 0.000 2.905 96 R HA 0.898 5.238 4.340 -0.001 0.000 0.260 96 R C -1.130 175.170 176.300 0.001 0.000 1.086 96 R CA -0.891 55.208 56.100 -0.002 0.000 0.978 96 R CB 0.998 31.295 30.300 -0.005 0.000 1.215 96 R HN 0.565 nan 8.270 nan 0.000 0.480 97 A N 1.027 123.849 122.820 0.003 0.000 2.391 97 A HA 0.605 4.925 4.320 -0.001 0.000 0.316 97 A C 0.536 178.121 177.584 0.002 0.000 1.381 97 A CA 0.175 52.215 52.037 0.004 0.000 0.998 97 A CB -0.627 18.376 19.000 0.006 0.000 1.147 97 A HN 1.170 nan 8.150 nan 0.000 0.545 98 G N 1.635 110.436 108.800 0.001 0.000 2.755 98 G HA2 -0.065 3.895 3.960 -0.001 0.000 0.686 98 G HA3 -0.065 3.895 3.960 -0.001 0.000 0.686 98 G C 0.652 175.550 174.900 -0.002 0.000 1.427 98 G CA -0.164 44.935 45.100 -0.000 0.000 0.873 98 G HN 1.498 nan 8.290 nan 0.000 0.580 99 S N 0.129 115.827 115.700 -0.003 0.000 2.474 99 S HA -0.031 4.439 4.470 -0.001 0.000 0.235 99 S C 1.768 176.365 174.600 -0.005 0.000 0.997 99 S CA 1.499 59.696 58.200 -0.005 0.000 0.949 99 S CB 0.154 63.351 63.200 -0.006 0.000 0.766 99 S HN 0.672 nan 8.310 nan 0.000 0.517 100 R N 0.971 121.469 120.500 -0.004 0.000 2.546 100 R HA 0.272 4.611 4.340 -0.001 0.000 0.320 100 R C 0.913 177.212 176.300 -0.002 0.000 1.021 100 R CA -0.149 55.949 56.100 -0.003 0.000 1.088 100 R CB 0.512 30.810 30.300 -0.003 0.000 1.278 100 R HN 0.405 nan 8.270 nan 0.000 0.557 101 G N 1.271 110.070 108.800 -0.002 0.000 2.537 101 G HA2 0.358 4.317 3.960 -0.001 0.000 0.297 101 G HA3 0.358 4.317 3.960 -0.001 0.000 0.297 101 G C -2.387 172.513 174.900 0.000 0.000 1.310 101 G CA -0.954 44.145 45.100 -0.000 0.000 1.027 101 G HN -0.064 nan 8.290 nan 0.000 0.505 102 P HA 0.264 nan 4.420 nan 0.000 0.276 102 P C -0.448 176.854 177.300 0.003 0.000 1.252 102 P CA -0.128 62.974 63.100 0.003 0.000 0.802 102 P CB 0.890 32.594 31.700 0.005 0.000 1.035 103 T N 1.464 116.021 114.554 0.004 0.000 2.806 103 T HA 0.374 4.723 4.350 -0.001 0.000 0.290 103 T C 0.279 174.985 174.700 0.010 0.000 0.966 103 T CA -0.403 61.699 62.100 0.004 0.000 1.060 103 T CB 0.111 68.979 68.868 0.001 0.000 0.927 103 T HN 0.166 nan 8.240 nan 0.000 0.485 104 L N 4.015 125.245 121.223 0.012 0.000 2.305 104 L HA 0.264 4.603 4.340 -0.001 0.000 0.281 104 L C 1.496 178.384 176.870 0.029 0.000 1.085 104 L CA -0.733 54.120 54.840 0.021 0.000 0.813 104 L CB 0.639 42.712 42.059 0.023 0.000 1.157 104 L HN 0.522 nan 8.230 nan 0.000 0.436 105 L N 3.180 124.423 121.223 0.034 0.000 2.189 105 L HA -0.225 4.115 4.340 -0.001 0.000 0.214 105 L C 2.258 179.166 176.870 0.064 0.000 1.097 105 L CA 1.804 56.670 54.840 0.043 0.000 0.764 105 L CB -0.545 41.537 42.059 0.039 0.000 0.900 105 L HN 0.773 nan 8.230 nan 0.000 0.436 106 E N -1.667 118.575 120.200 0.070 0.000 2.526 106 E HA -0.143 4.207 4.350 -0.001 0.000 0.198 106 E C 0.354 177.047 176.600 0.155 0.000 1.091 106 E CA 0.314 56.782 56.400 0.113 0.000 0.880 106 E CB -0.562 29.197 29.700 0.099 0.000 0.873 106 E HN 0.347 nan 8.360 nan 0.000 0.527 107 D N 1.096 121.544 120.400 0.080 0.000 2.498 107 D HA -0.040 4.600 4.640 -0.001 0.000 0.229 107 D C 0.330 176.636 176.300 0.010 0.000 1.188 107 D CA -0.550 53.453 54.000 0.005 0.000 1.028 107 D CB -0.110 40.668 40.800 -0.038 0.000 1.087 107 D HN 0.306 nan 8.370 nan 0.000 0.510 108 F N 1.885 121.844 119.950 0.015 0.000 2.293 108 F HA 0.035 4.563 4.527 0.002 0.000 0.300 108 F C 1.633 177.445 175.800 0.020 0.000 1.086 108 F CA 0.266 58.277 58.000 0.018 0.000 1.375 108 F CB -0.591 38.417 39.000 0.015 0.000 1.045 108 F HN 0.178 nan 8.300 nan 0.000 0.516 109 I N 0.206 120.354 120.570 -0.703 0.000 2.252 109 I HA -0.209 3.961 4.170 -0.001 0.000 0.245 109 I C 2.469 178.484 176.117 -0.170 0.000 1.102 109 I CA 0.932 61.965 61.300 -0.444 0.000 1.385 109 I CB -0.481 37.214 38.000 -0.509 0.000 1.064 109 I HN 0.258 nan 8.210 nan 0.000 0.414 110 L N 1.154 122.292 121.223 -0.142 0.000 1.970 110 L HA -0.232 4.108 4.340 -0.001 0.000 0.212 110 L C 2.638 179.510 176.870 0.003 0.000 1.071 110 L CA 1.967 56.773 54.840 -0.057 0.000 0.751 110 L CB -0.525 41.507 42.059 -0.044 0.000 0.889 110 L HN 0.075 nan 8.230 nan 0.000 0.432 111 R N -0.864 119.654 120.500 0.030 0.000 2.115 111 R HA -0.139 4.201 4.340 -0.001 0.000 0.230 111 R C 2.243 178.602 176.300 0.100 0.000 1.111 111 R CA 1.206 57.350 56.100 0.073 0.000 0.976 111 R CB -0.327 30.024 30.300 0.085 0.000 0.870 111 R HN 0.552 nan 8.270 nan 0.000 0.445 112 E N 1.321 121.578 120.200 0.095 0.000 2.028 112 E HA -0.234 4.116 4.350 -0.001 0.000 0.191 112 E C 1.853 178.529 176.600 0.127 0.000 0.988 112 E CA 1.249 57.719 56.400 0.118 0.000 0.799 112 E CB 0.121 29.889 29.700 0.113 0.000 0.755 112 E HN 0.109 nan 8.360 nan 0.000 0.447 113 K N 0.204 120.650 120.400 0.077 0.000 2.034 113 K HA -0.192 4.128 4.320 -0.001 0.000 0.214 113 K C 2.125 178.813 176.600 0.147 0.000 1.051 113 K CA 1.825 58.159 56.287 0.079 0.000 0.931 113 K CB -0.084 32.422 32.500 0.011 0.000 0.715 113 K HN 0.144 nan 8.250 nan 0.000 0.446 114 I N 0.826 121.473 120.570 0.128 0.000 2.286 114 I HA -0.194 3.976 4.170 -0.001 0.000 0.245 114 I C 2.195 178.451 176.117 0.232 0.000 1.104 114 I CA 1.387 62.796 61.300 0.181 0.000 1.397 114 I CB -1.608 36.464 38.000 0.119 0.000 1.072 114 I HN 0.254 nan 8.210 nan 0.000 0.417 115 T N 0.109 114.782 114.554 0.199 0.000 2.624 115 T HA -0.271 4.079 4.350 -0.001 0.000 0.268 115 T C 1.974 176.846 174.700 0.286 0.000 1.041 115 T CA 1.845 64.087 62.100 0.237 0.000 1.159 115 T CB -0.548 68.442 68.868 0.204 0.000 0.863 115 T HN 0.348 nan 8.240 nan 0.000 0.434 116 H N -0.135 119.045 119.070 0.183 0.000 2.319 116 H HA -0.091 4.464 4.556 -0.001 0.000 0.299 116 H C 2.228 177.656 175.328 0.166 0.000 1.092 116 H CA 1.781 57.926 56.048 0.162 0.000 1.302 116 H CB -0.507 29.328 29.762 0.121 0.000 1.373 116 H HN 0.385 nan 8.280 nan 0.000 0.497 117 F N 2.136 122.199 119.950 0.189 0.000 2.120 117 F HA -0.214 4.312 4.527 -0.001 0.000 0.300 117 F C 1.953 177.752 175.800 -0.003 0.000 1.095 117 F CA 1.815 59.871 58.000 0.092 0.000 1.249 117 F CB -0.364 38.672 39.000 0.059 0.000 0.995 117 F HN 0.087 nan 8.300 nan 0.000 0.480 118 D N -1.197 119.134 120.400 -0.116 0.000 2.264 118 D HA -0.136 4.504 4.640 -0.001 0.000 0.208 118 D C 1.198 177.126 176.300 -0.619 0.000 0.966 118 D CA 1.264 55.021 54.000 -0.405 0.000 0.864 118 D CB -0.393 40.215 40.800 -0.320 0.000 0.933 118 D HN 0.518 nan 8.370 nan 0.000 0.499 119 H N -0.326 118.625 119.070 -0.197 0.000 2.467 119 H HA 0.226 4.782 4.556 -0.000 0.000 0.275 119 H C 0.901 176.089 175.328 -0.234 0.000 1.131 119 H CA -0.115 55.815 56.048 -0.198 0.000 0.989 119 H CB 0.561 30.224 29.762 -0.165 0.000 1.696 119 H HN 0.222 nan 8.280 nan 0.000 0.574 120 E N 0.819 120.907 120.200 -0.188 0.000 2.153 120 E HA -0.070 4.280 4.350 -0.001 0.000 0.194 120 E C 0.563 177.108 176.600 -0.092 0.000 0.988 120 E CA 0.719 57.039 56.400 -0.134 0.000 0.811 120 E CB 0.438 30.067 29.700 -0.118 0.000 0.746 120 E HN 0.194 nan 8.360 nan 0.000 0.466 121 R N 0.842 121.277 120.500 -0.108 0.000 2.457 121 R HA 0.392 4.732 4.340 -0.001 0.000 0.284 121 R C 0.362 176.637 176.300 -0.042 0.000 1.024 121 R CA -0.315 55.742 56.100 -0.071 0.000 1.025 121 R CB 0.853 31.101 30.300 -0.086 0.000 1.063 121 R HN 0.160 nan 8.270 nan 0.000 0.493 122 I N -1.219 119.336 120.570 -0.025 0.000 2.892 122 I HA 0.578 4.747 4.170 -0.001 0.000 0.306 122 I C -2.216 173.897 176.117 -0.007 0.000 1.078 122 I CA -2.759 58.533 61.300 -0.013 0.000 1.032 122 I CB 1.819 39.815 38.000 -0.007 0.000 1.229 122 I HN 0.280 nan 8.210 nan 0.000 0.435 123 P HA 0.129 nan 4.420 nan 0.000 0.266 123 P C -0.929 176.378 177.300 0.010 0.000 1.195 123 P CA -0.048 63.054 63.100 0.004 0.000 0.768 123 P CB 0.402 32.107 31.700 0.009 0.000 0.838 124 E N 1.907 122.114 120.200 0.012 0.000 2.342 124 E HA 0.297 4.647 4.350 -0.001 0.000 0.257 124 E C -0.395 176.225 176.600 0.034 0.000 1.150 124 E CA -0.980 55.432 56.400 0.021 0.000 0.926 124 E CB 0.557 30.268 29.700 0.018 0.000 1.074 124 E HN 0.226 nan 8.360 nan 0.000 0.449 125 R N 0.442 120.969 120.500 0.045 0.000 2.698 125 R HA -0.026 4.314 4.340 -0.001 0.000 0.266 125 R C 1.319 177.663 176.300 0.074 0.000 1.026 125 R CA -0.218 55.921 56.100 0.065 0.000 1.102 125 R CB 0.197 30.548 30.300 0.086 0.000 0.978 125 R HN 0.559 nan 8.270 nan 0.000 0.436 126 I N 1.329 121.952 120.570 0.090 0.000 2.226 126 I HA -0.131 4.039 4.170 -0.001 0.000 0.245 126 I C 1.142 177.324 176.117 0.108 0.000 1.100 126 I CA 1.531 62.889 61.300 0.096 0.000 1.374 126 I CB -1.067 37.003 38.000 0.117 0.000 1.057 126 I HN 0.347 nan 8.210 nan 0.000 0.413 127 V N -2.849 117.168 119.914 0.173 0.000 3.074 127 V HA 0.490 4.610 4.120 -0.001 0.000 0.314 127 V C 0.342 176.597 176.094 0.268 0.000 1.117 127 V CA -0.925 61.486 62.300 0.185 0.000 1.014 127 V CB 1.594 33.594 31.823 0.296 0.000 1.057 127 V HN 0.419 nan 8.190 nan 0.000 0.438 128 H N 0.158 119.287 119.070 0.098 0.000 2.770 128 H HA -0.225 4.331 4.556 -0.001 0.000 0.309 128 H C 1.529 176.883 175.328 0.044 0.000 1.206 128 H CA 0.702 56.794 56.048 0.073 0.000 1.147 128 H CB -1.168 28.634 29.762 0.067 0.000 1.422 128 H HN 1.114 nan 8.280 nan 0.000 0.420 129 A N 0.766 123.650 122.820 0.106 0.000 1.972 129 A HA -0.119 4.200 4.320 -0.001 0.000 0.219 129 A C 1.714 179.335 177.584 0.061 0.000 1.169 129 A CA 1.385 53.464 52.037 0.071 0.000 0.635 129 A CB -0.060 18.964 19.000 0.040 0.000 0.810 129 A HN 0.316 nan 8.150 nan 0.000 0.446 130 R N 0.110 120.648 120.500 0.064 0.000 2.198 130 R HA 0.507 4.847 4.340 -0.001 0.000 0.339 130 R C -0.115 176.230 176.300 0.075 0.000 1.020 130 R CA 0.713 56.848 56.100 0.059 0.000 0.864 130 R CB 0.325 30.655 30.300 0.050 0.000 1.105 130 R HN 0.283 nan 8.270 nan 0.000 0.463 131 G N 0.852 109.683 108.800 0.051 0.000 2.690 131 G HA2 0.565 4.525 3.960 -0.001 0.000 0.291 131 G HA3 0.565 4.525 3.960 -0.001 0.000 0.291 131 G C -1.533 173.365 174.900 -0.003 0.000 1.403 131 G CA -0.612 44.495 45.100 0.011 0.000 0.864 131 G HN 0.489 nan 8.290 nan 0.000 0.480 132 S N -0.987 114.676 115.700 -0.062 0.000 2.571 132 S HA 0.842 5.311 4.470 -0.001 0.000 0.284 132 S C -0.080 174.416 174.600 -0.174 0.000 1.128 132 S CA -0.196 57.978 58.200 -0.043 0.000 0.970 132 S CB 1.674 64.923 63.200 0.082 0.000 1.039 132 S HN 1.369 nan 8.310 nan 0.000 0.485 133 A N 1.781 124.469 122.820 -0.220 0.000 2.437 133 A HA 1.059 5.379 4.320 -0.001 0.000 0.292 133 A C -0.876 176.490 177.584 -0.363 0.000 1.173 133 A CA -0.770 50.966 52.037 -0.502 0.000 0.785 133 A CB 1.560 20.044 19.000 -0.861 0.000 1.351 133 A HN 1.479 nan 8.150 nan 0.000 0.431 134 A N 0.036 122.523 122.820 -0.557 0.000 2.594 134 A HA 0.627 4.947 4.320 -0.001 0.000 0.296 134 A C -1.145 176.320 177.584 -0.198 0.000 1.061 134 A CA -0.671 51.239 52.037 -0.211 0.000 0.689 134 A CB 0.542 19.488 19.000 -0.091 0.000 1.280 134 A HN 0.863 nan 8.150 nan 0.000 0.406 135 H N 0.062 119.227 119.070 0.158 0.000 2.551 135 H HA 0.646 5.202 4.556 -0.001 0.000 0.358 135 H C 0.714 176.085 175.328 0.072 0.000 1.151 135 H CA 1.186 57.358 56.048 0.206 0.000 1.374 135 H CB 1.791 31.659 29.762 0.177 0.000 1.473 135 H HN 1.127 nan 8.280 nan 0.000 0.574 136 G N 0.743 109.665 108.800 0.202 0.000 2.664 136 G HA2 0.400 4.360 3.960 -0.001 0.000 0.303 136 G HA3 0.400 4.360 3.960 -0.001 0.000 0.303 136 G C -1.981 173.048 174.900 0.214 0.000 1.243 136 G CA -0.638 44.529 45.100 0.113 0.000 0.826 136 G HN 0.615 nan 8.290 nan 0.000 0.498 137 Y N -1.831 118.525 120.300 0.093 0.000 2.625 137 Y HA 0.846 5.395 4.550 -0.001 0.000 0.338 137 Y C -1.672 174.368 175.900 0.232 0.000 1.123 137 Y CA -2.186 56.002 58.100 0.147 0.000 1.046 137 Y CB 1.857 40.387 38.460 0.117 0.000 1.299 137 Y HN 0.871 nan 8.280 nan 0.000 0.464 138 F N 2.511 122.656 119.950 0.325 0.000 2.588 138 F HA 0.653 5.180 4.527 -0.001 0.000 0.310 138 F C -1.567 174.446 175.800 0.354 0.000 1.082 138 F CA -0.495 57.680 58.000 0.290 0.000 0.929 138 F CB 2.204 41.432 39.000 0.379 0.000 1.254 138 F HN 0.862 nan 8.300 nan 0.000 0.455 139 Q N 6.026 125.328 119.800 -0.830 0.000 2.377 139 Q HA 0.624 4.964 4.340 -0.001 0.000 0.279 139 Q C -3.292 172.054 176.000 -1.090 0.000 1.049 139 Q CA -2.095 53.308 55.803 -0.667 0.000 0.825 139 Q CB 3.062 31.720 28.738 -0.134 0.000 1.401 139 Q HN 0.395 nan 8.270 nan 0.000 0.404 140 P HA 0.170 nan 4.420 nan 0.000 0.278 140 P C -0.413 176.765 177.300 -0.204 0.000 1.258 140 P CA -0.318 62.534 63.100 -0.413 0.000 0.811 140 P CB 0.752 32.384 31.700 -0.113 0.000 1.063 141 Y N 0.074 120.342 120.300 -0.054 0.000 2.286 141 Y HA -0.021 4.529 4.550 -0.000 0.000 0.293 141 Y C 1.297 177.186 175.900 -0.018 0.000 1.124 141 Y CA 0.475 58.559 58.100 -0.027 0.000 1.178 141 Y CB 0.252 38.710 38.460 -0.003 0.000 1.010 141 Y HN 0.337 nan 8.280 nan 0.000 0.536 142 K N -1.128 119.348 120.400 0.127 0.000 2.555 142 K HA 0.384 4.704 4.320 -0.001 0.000 0.279 142 K C -0.966 175.650 176.600 0.027 0.000 0.986 142 K CA -0.960 55.368 56.287 0.069 0.000 0.880 142 K CB 1.543 34.084 32.500 0.069 0.000 1.474 142 K HN -0.262 nan 8.250 nan 0.000 0.433 143 S N 0.842 116.551 115.700 0.014 0.000 2.537 143 S HA 0.117 4.587 4.470 -0.001 0.000 0.286 143 S C 0.541 175.133 174.600 -0.014 0.000 1.299 143 S CA -0.629 57.568 58.200 -0.005 0.000 1.067 143 S CB -0.133 63.065 63.200 -0.003 0.000 0.864 143 S HN 0.574 nan 8.310 nan 0.000 0.494 144 L N 4.908 126.108 121.223 -0.040 0.000 2.685 144 L HA 0.109 4.449 4.340 -0.001 0.000 0.233 144 L C 2.284 179.125 176.870 -0.048 0.000 1.173 144 L CA 0.204 55.015 54.840 -0.047 0.000 0.961 144 L CB -0.516 41.495 42.059 -0.080 0.000 1.217 144 L HN 0.873 nan 8.230 nan 0.000 0.478 145 S N -0.715 114.962 115.700 -0.037 0.000 2.419 145 S HA -0.225 4.245 4.470 -0.001 0.000 0.235 145 S C 1.340 175.921 174.600 -0.033 0.000 1.019 145 S CA 1.516 59.695 58.200 -0.035 0.000 0.982 145 S CB -0.115 63.072 63.200 -0.023 0.000 0.789 145 S HN 0.394 nan 8.310 nan 0.000 0.490 146 D N 1.809 122.193 120.400 -0.027 0.000 2.178 146 D HA -0.020 4.620 4.640 -0.001 0.000 0.201 146 D C 1.820 178.101 176.300 -0.032 0.000 0.980 146 D CA 1.608 55.593 54.000 -0.025 0.000 0.842 146 D CB -0.253 40.536 40.800 -0.017 0.000 0.948 146 D HN 0.831 nan 8.370 nan 0.000 0.472 147 I N -3.872 116.675 120.570 -0.038 0.000 3.939 147 I HA 0.196 4.366 4.170 -0.001 0.000 0.313 147 I C 0.549 176.632 176.117 -0.056 0.000 1.274 147 I CA 0.065 61.338 61.300 -0.044 0.000 1.301 147 I CB 0.764 38.741 38.000 -0.038 0.000 1.105 147 I HN -0.205 nan 8.210 nan 0.000 0.427 148 T N 1.523 116.040 114.554 -0.063 0.000 2.993 148 T HA 0.283 4.633 4.350 -0.001 0.000 0.312 148 T C 0.043 174.702 174.700 -0.069 0.000 1.115 148 T CA -0.772 61.284 62.100 -0.073 0.000 1.027 148 T CB 1.779 70.588 68.868 -0.098 0.000 1.116 148 T HN 0.416 nan 8.240 nan 0.000 0.464 149 K N 2.945 123.311 120.400 -0.058 0.000 2.546 149 K HA 0.521 4.840 4.320 -0.001 0.000 0.198 149 K C 0.613 177.189 176.600 -0.040 0.000 1.028 149 K CA -0.277 55.984 56.287 -0.044 0.000 1.150 149 K CB 0.019 32.500 32.500 -0.033 0.000 0.876 149 K HN 0.499 nan 8.250 nan 0.000 0.508 150 A N 1.665 124.448 122.820 -0.062 0.000 2.451 150 A HA 0.026 4.345 4.320 -0.001 0.000 0.266 150 A C 0.358 177.944 177.584 0.004 0.000 1.119 150 A CA -0.287 51.731 52.037 -0.031 0.000 0.786 150 A CB 0.265 19.223 19.000 -0.071 0.000 1.061 150 A HN 0.455 nan 8.150 nan 0.000 0.503 151 D N 2.128 122.577 120.400 0.081 0.000 2.116 151 D HA -0.263 4.376 4.640 -0.001 0.000 0.193 151 D C 1.420 177.817 176.300 0.161 0.000 0.998 151 D CA 2.540 56.602 54.000 0.103 0.000 0.836 151 D CB -0.262 40.607 40.800 0.114 0.000 0.951 151 D HN 0.771 nan 8.370 nan 0.000 0.449 152 F N -0.862 119.102 119.950 0.023 0.000 2.583 152 F HA 0.096 4.623 4.527 -0.000 0.000 0.297 152 F C 1.020 176.920 175.800 0.165 0.000 1.131 152 F CA 0.360 58.426 58.000 0.110 0.000 1.467 152 F CB -0.150 38.922 39.000 0.119 0.000 1.097 152 F HN -0.050 nan 8.300 nan 0.000 0.586 153 L N 0.775 121.793 121.223 -0.342 0.000 2.959 153 L HA 0.195 4.535 4.340 -0.001 0.000 0.259 153 L C 1.585 178.374 176.870 -0.135 0.000 1.185 153 L CA 0.251 54.882 54.840 -0.349 0.000 0.998 153 L CB 0.224 41.920 42.059 -0.605 0.000 1.337 153 L HN 0.302 nan 8.230 nan 0.000 0.555 154 S N -1.901 113.766 115.700 -0.054 0.000 2.572 154 S HA 0.151 4.621 4.470 -0.001 0.000 0.228 154 S C 0.018 174.619 174.600 0.002 0.000 0.963 154 S CA -0.311 57.874 58.200 -0.024 0.000 0.939 154 S CB 0.022 63.219 63.200 -0.005 0.000 0.804 154 S HN 0.401 nan 8.310 nan 0.000 0.480 155 D N 0.270 120.676 120.400 0.011 0.000 2.419 155 D HA 0.142 4.782 4.640 -0.001 0.000 0.194 155 D C -3.014 173.301 176.300 0.024 0.000 1.096 155 D CA -0.873 53.139 54.000 0.020 0.000 0.821 155 D CB 1.092 41.909 40.800 0.028 0.000 3.027 155 D HN -0.085 nan 8.370 nan 0.000 0.479 156 P HA 0.053 nan 4.420 nan 0.000 0.233 156 P C 0.572 177.885 177.300 0.021 0.000 1.167 156 P CA 0.449 63.560 63.100 0.018 0.000 0.770 156 P CB 0.309 32.033 31.700 0.041 0.000 0.837 157 N N -0.330 118.387 118.700 0.028 0.000 2.353 157 N HA -0.002 4.738 4.740 -0.001 0.000 0.185 157 N C 0.562 176.096 175.510 0.040 0.000 1.098 157 N CA 0.345 53.411 53.050 0.028 0.000 0.872 157 N CB 0.020 38.522 38.487 0.024 0.000 0.970 157 N HN 0.217 nan 8.380 nan 0.000 0.467 158 K N 1.541 121.976 120.400 0.059 0.000 2.285 158 K HA 0.220 4.539 4.320 -0.001 0.000 0.286 158 K C -0.459 176.218 176.600 0.128 0.000 1.072 158 K CA -0.258 56.087 56.287 0.096 0.000 0.913 158 K CB 0.551 33.127 32.500 0.126 0.000 1.067 158 K HN -0.123 nan 8.250 nan 0.000 0.479 159 I N 3.827 124.470 120.570 0.122 0.000 2.331 159 I HA 0.144 4.313 4.170 -0.001 0.000 0.292 159 I C 0.137 176.401 176.117 0.245 0.000 0.998 159 I CA -0.293 61.106 61.300 0.164 0.000 1.267 159 I CB 1.356 39.392 38.000 0.061 0.000 1.386 159 I HN 0.552 nan 8.210 nan 0.000 0.476 160 T N 8.198 122.986 114.554 0.389 0.000 2.779 160 T HA 0.391 4.741 4.350 -0.001 0.000 0.280 160 T C -2.412 172.529 174.700 0.402 0.000 0.987 160 T CA -1.271 61.086 62.100 0.429 0.000 0.966 160 T CB 1.818 71.062 68.868 0.628 0.000 0.933 160 T HN 0.296 nan 8.240 nan 0.000 0.442 161 P HA 0.313 nan 4.420 nan 0.000 0.272 161 P C -0.842 176.663 177.300 0.343 0.000 1.223 161 P CA -0.474 62.791 63.100 0.275 0.000 0.784 161 P CB 0.587 32.348 31.700 0.101 0.000 0.923 162 V N -0.256 119.811 119.914 0.256 0.000 3.007 162 V HA 0.720 4.840 4.120 -0.001 0.000 0.311 162 V C -1.441 174.796 176.094 0.240 0.000 1.120 162 V CA -0.929 61.451 62.300 0.134 0.000 0.980 162 V CB 2.153 33.820 31.823 -0.258 0.000 1.033 162 V HN 0.295 nan 8.190 nan 0.000 0.429 163 F N 2.593 122.513 119.950 -0.049 0.000 2.507 163 F HA 0.874 5.401 4.527 -0.000 0.000 0.325 163 F C -0.665 174.915 175.800 -0.366 0.000 1.116 163 F CA -0.965 56.912 58.000 -0.206 0.000 0.930 163 F CB 2.040 40.963 39.000 -0.128 0.000 1.146 163 F HN 0.556 nan 8.300 nan 0.000 0.447 164 V N 6.424 125.788 119.914 -0.918 0.000 2.656 164 V HA 0.573 4.693 4.120 -0.001 0.000 0.307 164 V C -0.898 174.500 176.094 -1.160 0.000 1.051 164 V CA -0.839 60.891 62.300 -0.951 0.000 0.893 164 V CB 2.155 33.414 31.823 -0.939 0.000 0.999 164 V HN 0.745 nan 8.190 nan 0.000 0.426 165 R N 3.724 123.626 120.500 -0.997 0.000 2.513 165 R HA 0.633 4.973 4.340 -0.001 0.000 0.301 165 R C -1.776 174.022 176.300 -0.837 0.000 0.968 165 R CA -0.413 55.192 56.100 -0.825 0.000 0.872 165 R CB 1.273 31.262 30.300 -0.517 0.000 1.177 165 R HN 0.533 nan 8.270 nan 0.000 0.444 166 F N 1.937 121.516 119.950 -0.619 0.000 2.425 166 F HA 0.544 5.071 4.527 -0.001 0.000 0.331 166 F C 0.335 175.841 175.800 -0.491 0.000 1.085 166 F CA -0.341 57.219 58.000 -0.732 0.000 1.028 166 F CB 2.221 40.317 39.000 -1.507 0.000 1.177 166 F HN 0.572 nan 8.300 nan 0.000 0.487 167 S N -1.030 114.652 115.700 -0.030 0.000 2.596 167 S HA 0.656 5.126 4.470 -0.001 0.000 0.270 167 S C -0.649 174.089 174.600 0.229 0.000 1.155 167 S CA -1.069 57.207 58.200 0.125 0.000 0.827 167 S CB 1.359 64.689 63.200 0.216 0.000 1.130 167 S HN 0.689 nan 8.310 nan 0.000 0.467 168 T N -1.229 113.430 114.554 0.176 0.000 2.810 168 T HA 0.639 4.989 4.350 -0.001 0.000 0.277 168 T C 0.928 175.600 174.700 -0.047 0.000 0.973 168 T CA -0.401 61.764 62.100 0.109 0.000 0.949 168 T CB 0.511 69.423 68.868 0.074 0.000 1.075 168 T HN 0.519 nan 8.240 nan 0.000 0.537 169 V N 0.030 119.861 119.914 -0.137 0.000 2.743 169 V HA 0.057 4.176 4.120 -0.001 0.000 0.237 169 V C 2.811 178.802 176.094 -0.172 0.000 1.113 169 V CA 0.522 62.609 62.300 -0.354 0.000 1.141 169 V CB -0.586 31.116 31.823 -0.201 0.000 0.873 169 V HN 0.887 nan 8.190 nan 0.000 0.486 170 Q N 1.038 120.776 119.800 -0.104 0.000 2.033 170 Q HA 0.057 4.396 4.340 -0.001 0.000 0.196 170 Q C 1.344 177.293 176.000 -0.085 0.000 0.970 170 Q CA 1.416 57.154 55.803 -0.109 0.000 0.828 170 Q CB -0.308 28.344 28.738 -0.143 0.000 0.895 170 Q HN 0.584 nan 8.270 nan 0.000 0.440 171 G N -0.167 108.592 108.800 -0.068 0.000 2.634 171 G HA2 0.376 4.335 3.960 -0.001 0.000 0.255 171 G HA3 0.376 4.335 3.960 -0.001 0.000 0.255 171 G C 0.148 175.029 174.900 -0.033 0.000 1.205 171 G CA 0.048 45.114 45.100 -0.057 0.000 0.884 171 G HN 0.363 nan 8.290 nan 0.000 0.549 172 G N -1.261 107.519 108.800 -0.033 0.000 2.653 172 G HA2 0.477 4.437 3.960 -0.001 0.000 0.265 172 G HA3 0.477 4.437 3.960 -0.001 0.000 0.265 172 G C 1.379 176.278 174.900 -0.002 0.000 1.237 172 G CA 0.494 45.584 45.100 -0.017 0.000 0.946 172 G HN 1.062 nan 8.290 nan 0.000 0.522 173 A N -0.751 122.071 122.820 0.004 0.000 1.978 173 A HA 0.069 4.388 4.320 -0.001 0.000 0.220 173 A C 2.287 179.877 177.584 0.010 0.000 1.170 173 A CA 2.188 54.233 52.037 0.013 0.000 0.636 173 A CB -0.590 18.418 19.000 0.013 0.000 0.810 173 A HN 1.160 nan 8.150 nan 0.000 0.448 174 G N -0.442 108.357 108.800 -0.001 0.000 3.284 174 G HA2 0.326 4.285 3.960 -0.001 0.000 0.236 174 G HA3 0.326 4.285 3.960 -0.001 0.000 0.236 174 G C 0.745 175.639 174.900 -0.010 0.000 1.158 174 G CA 0.727 45.824 45.100 -0.004 0.000 0.774 174 G HN 0.724 nan 8.290 nan 0.000 0.545 175 S N -0.120 115.573 115.700 -0.012 0.000 2.661 175 S HA 0.729 5.199 4.470 -0.001 0.000 0.265 175 S C 0.536 175.132 174.600 -0.007 0.000 1.225 175 S CA 0.013 58.201 58.200 -0.020 0.000 0.986 175 S CB 1.478 64.662 63.200 -0.028 0.000 1.008 175 S HN 0.563 nan 8.310 nan 0.000 0.565 176 A N 0.222 123.034 122.820 -0.013 0.000 2.304 176 A HA 0.423 4.742 4.320 -0.001 0.000 0.271 176 A C 0.613 178.201 177.584 0.007 0.000 1.091 176 A CA -0.490 51.543 52.037 -0.007 0.000 0.812 176 A CB -0.118 18.872 19.000 -0.017 0.000 1.056 176 A HN 0.890 nan 8.150 nan 0.000 0.489 177 D N 0.077 120.480 120.400 0.006 0.000 2.137 177 D HA -0.016 4.624 4.640 -0.001 0.000 0.202 177 D C 0.977 177.272 176.300 -0.008 0.000 0.970 177 D CA 2.041 56.049 54.000 0.014 0.000 0.837 177 D CB -0.164 40.627 40.800 -0.016 0.000 0.981 177 D HN 0.638 nan 8.370 nan 0.000 0.475 178 T N 0.425 114.964 114.554 -0.026 0.000 3.364 178 T HA 0.459 4.808 4.350 -0.001 0.000 0.323 178 T C 0.279 174.973 174.700 -0.009 0.000 1.323 178 T CA -0.634 61.449 62.100 -0.030 0.000 1.073 178 T CB -0.251 68.594 68.868 -0.038 0.000 1.150 178 T HN -0.083 nan 8.240 nan 0.000 0.727 179 V N -0.082 119.835 119.914 0.005 0.000 3.141 179 V HA 0.683 4.803 4.120 -0.001 0.000 0.312 179 V C -0.086 176.025 176.094 0.029 0.000 1.157 179 V CA -1.950 60.356 62.300 0.010 0.000 1.041 179 V CB 1.990 33.812 31.823 -0.000 0.000 1.071 179 V HN 0.716 nan 8.190 nan 0.000 0.441 180 R N 1.273 121.793 120.500 0.034 0.000 2.267 180 R HA 0.598 4.938 4.340 -0.001 0.000 0.319 180 R C -1.192 175.140 176.300 0.054 0.000 1.067 180 R CA 0.206 56.342 56.100 0.061 0.000 0.936 180 R CB 0.299 30.645 30.300 0.076 0.000 1.006 180 R HN 1.014 nan 8.270 nan 0.000 0.452 181 D N 3.420 123.875 120.400 0.091 0.000 2.783 181 D HA 0.132 4.772 4.640 -0.001 0.000 0.253 181 D C -0.556 175.844 176.300 0.167 0.000 1.206 181 D CA -0.603 53.458 54.000 0.102 0.000 0.740 181 D CB 1.105 41.940 40.800 0.058 0.000 1.313 181 D HN 0.287 nan 8.370 nan 0.000 0.427 182 I N 1.693 122.394 120.570 0.217 0.000 2.872 182 I HA 0.094 4.263 4.170 -0.001 0.000 0.291 182 I C 0.888 177.143 176.117 0.230 0.000 1.216 182 I CA 0.269 61.711 61.300 0.235 0.000 1.424 182 I CB -0.163 38.013 38.000 0.294 0.000 1.351 182 I HN 0.234 nan 8.210 nan 0.000 0.592 183 R N 3.464 124.126 120.500 0.270 0.000 2.637 183 R HA 0.555 4.895 4.340 -0.001 0.000 0.291 183 R C 0.013 176.533 176.300 0.366 0.000 0.963 183 R CA -0.727 55.560 56.100 0.312 0.000 0.901 183 R CB 1.584 32.087 30.300 0.339 0.000 1.160 183 R HN 0.809 nan 8.270 nan 0.000 0.457 184 G N 0.813 109.853 108.800 0.399 0.000 2.476 184 G HA2 0.482 4.442 3.960 -0.001 0.000 0.286 184 G HA3 0.482 4.442 3.960 -0.001 0.000 0.286 184 G C -1.232 173.818 174.900 0.250 0.000 1.177 184 G CA -0.044 45.238 45.100 0.303 0.000 0.870 184 G HN 0.378 nan 8.290 nan 0.000 0.528 185 F N 1.363 121.293 119.950 -0.034 0.000 3.228 185 F HA 0.607 5.134 4.527 -0.001 0.000 0.390 185 F C -0.280 175.376 175.800 -0.240 0.000 1.235 185 F CA -1.696 56.224 58.000 -0.133 0.000 1.236 185 F CB 0.658 39.702 39.000 0.072 0.000 1.855 185 F HN 0.690 nan 8.300 nan 0.000 0.647 186 A N 2.848 125.631 122.820 -0.063 0.000 2.317 186 A HA 0.823 5.142 4.320 -0.001 0.000 0.327 186 A C -0.536 176.881 177.584 -0.278 0.000 1.178 186 A CA -0.450 51.492 52.037 -0.158 0.000 0.817 186 A CB 0.942 19.799 19.000 -0.237 0.000 1.189 186 A HN 0.523 nan 8.150 nan 0.000 0.489 187 T N 2.299 116.706 114.554 -0.245 0.000 2.890 187 T HA 0.345 4.695 4.350 -0.001 0.000 0.295 187 T C -0.445 173.996 174.700 -0.431 0.000 0.993 187 T CA -0.469 61.399 62.100 -0.386 0.000 0.979 187 T CB 0.906 69.582 68.868 -0.321 0.000 0.967 187 T HN 0.652 nan 8.240 nan 0.000 0.441 188 K N 3.616 123.752 120.400 -0.440 0.000 2.253 188 K HA 0.444 4.763 4.320 -0.001 0.000 0.277 188 K C -1.232 175.032 176.600 -0.561 0.000 1.053 188 K CA -0.529 55.483 56.287 -0.458 0.000 0.892 188 K CB 0.350 32.604 32.500 -0.411 0.000 1.102 188 K HN 0.373 nan 8.250 nan 0.000 0.469 189 F N 4.606 124.245 119.950 -0.518 0.000 2.361 189 F HA 0.233 4.759 4.527 -0.001 0.000 0.364 189 F C -0.481 175.131 175.800 -0.314 0.000 1.120 189 F CA -0.574 57.213 58.000 -0.355 0.000 1.102 189 F CB 0.719 39.422 39.000 -0.495 0.000 1.183 189 F HN 0.452 nan 8.300 nan 0.000 0.476 190 Y N 1.886 122.228 120.300 0.069 0.000 2.568 190 Y HA 0.202 4.751 4.550 -0.001 0.000 0.338 190 Y C 1.166 177.117 175.900 0.084 0.000 1.245 190 Y CA -0.944 57.191 58.100 0.059 0.000 1.667 190 Y CB -0.565 37.923 38.460 0.047 0.000 1.568 190 Y HN 0.523 nan 8.280 nan 0.000 0.471 191 T N -2.702 111.940 114.554 0.147 0.000 2.816 191 T HA 0.134 4.484 4.350 -0.001 0.000 0.282 191 T C 0.922 175.700 174.700 0.129 0.000 0.993 191 T CA -0.753 61.430 62.100 0.139 0.000 0.994 191 T CB 1.067 69.965 68.868 0.050 0.000 1.025 191 T HN 0.642 nan 8.240 nan 0.000 0.529 192 E N -0.087 120.191 120.200 0.129 0.000 2.482 192 E HA -0.016 4.333 4.350 -0.001 0.000 0.196 192 E C 1.017 177.660 176.600 0.072 0.000 1.047 192 E CA 0.524 56.982 56.400 0.097 0.000 0.869 192 E CB 0.143 29.898 29.700 0.093 0.000 0.836 192 E HN 0.718 nan 8.360 nan 0.000 0.520 193 E N 0.100 120.340 120.200 0.067 0.000 2.660 193 E HA 0.241 4.590 4.350 -0.001 0.000 0.216 193 E C 0.229 176.845 176.600 0.027 0.000 0.986 193 E CA -0.198 56.228 56.400 0.044 0.000 1.037 193 E CB 1.495 31.221 29.700 0.044 0.000 1.041 193 E HN 0.172 nan 8.360 nan 0.000 0.480 194 G N 1.138 109.957 108.800 0.032 0.000 2.339 194 G HA2 -0.037 3.922 3.960 -0.001 0.000 0.381 194 G HA3 -0.037 3.922 3.960 -0.001 0.000 0.381 194 G C -1.123 173.782 174.900 0.008 0.000 1.400 194 G CA -1.071 44.040 45.100 0.019 0.000 1.002 194 G HN 0.007 nan 8.290 nan 0.000 0.633 195 I N 0.734 121.299 120.570 -0.009 0.000 2.441 195 I HA 0.399 4.569 4.170 -0.001 0.000 0.287 195 I C -0.299 175.809 176.117 -0.016 0.000 1.049 195 I CA -0.144 61.120 61.300 -0.061 0.000 1.381 195 I CB 1.045 38.978 38.000 -0.111 0.000 1.409 195 I HN 0.443 nan 8.210 nan 0.000 0.523 196 F N 6.762 126.565 119.950 -0.245 0.000 2.427 196 F HA 0.448 4.975 4.527 -0.001 0.000 0.348 196 F C -0.676 175.010 175.800 -0.191 0.000 1.125 196 F CA -1.291 56.535 58.000 -0.290 0.000 0.989 196 F CB 0.740 39.401 39.000 -0.566 0.000 1.165 196 F HN 0.324 nan 8.300 nan 0.000 0.442 197 D N 6.622 126.781 120.400 -0.403 0.000 2.329 197 D HA 0.251 4.891 4.640 -0.001 0.000 0.232 197 D C -0.967 174.924 176.300 -0.681 0.000 1.088 197 D CA -0.092 53.608 54.000 -0.500 0.000 0.835 197 D CB 2.032 42.683 40.800 -0.248 0.000 1.078 197 D HN 0.532 nan 8.370 nan 0.000 0.495 198 L N 4.021 124.783 121.223 -0.770 0.000 2.272 198 L HA 0.320 4.659 4.340 -0.001 0.000 0.284 198 L C -1.242 175.495 176.870 -0.221 0.000 1.045 198 L CA -0.609 53.894 54.840 -0.561 0.000 0.842 198 L CB 1.093 42.758 42.059 -0.657 0.000 1.224 198 L HN 0.062 nan 8.230 nan 0.000 0.430 199 V N 5.631 125.467 119.914 -0.129 0.000 2.275 199 V HA 0.798 4.918 4.120 -0.001 0.000 0.272 199 V C 0.740 176.821 176.094 -0.022 0.000 1.028 199 V CA -0.069 62.180 62.300 -0.085 0.000 0.810 199 V CB 0.397 32.158 31.823 -0.103 0.000 1.043 199 V HN 0.861 nan 8.190 nan 0.000 0.453 200 G N 3.269 112.070 108.800 0.001 0.000 2.685 200 G HA2 0.620 4.580 3.960 -0.001 0.000 0.298 200 G HA3 0.620 4.580 3.960 -0.001 0.000 0.298 200 G C -0.836 174.115 174.900 0.085 0.000 1.277 200 G CA -0.668 44.453 45.100 0.036 0.000 0.986 200 G HN 0.464 nan 8.290 nan 0.000 0.487 201 N N -0.622 118.151 118.700 0.121 0.000 2.725 201 N HA 0.201 4.940 4.740 -0.001 0.000 0.312 201 N C 0.638 176.336 175.510 0.313 0.000 1.295 201 N CA -0.682 52.500 53.050 0.220 0.000 0.914 201 N CB 0.904 39.501 38.487 0.183 0.000 1.177 201 N HN 0.580 nan 8.380 nan 0.000 0.601 202 N N -1.273 117.637 118.700 0.349 0.000 2.270 202 N HA -0.023 4.716 4.740 -0.001 0.000 0.198 202 N C -0.360 175.407 175.510 0.429 0.000 1.117 202 N CA -0.107 53.209 53.050 0.443 0.000 0.845 202 N CB -0.198 38.525 38.487 0.392 0.000 0.980 202 N HN 0.522 nan 8.380 nan 0.000 0.486 203 T N -3.547 111.037 114.554 0.051 0.000 2.924 203 T HA 0.489 4.838 4.350 -0.001 0.000 0.291 203 T C -2.572 171.380 174.700 -1.247 0.000 1.045 203 T CA -1.744 59.921 62.100 -0.726 0.000 1.015 203 T CB 2.794 71.241 68.868 -0.702 0.000 1.103 203 T HN -0.237 nan 8.240 nan 0.000 0.496 204 P HA 0.235 nan 4.420 nan 0.000 0.249 204 P C 0.174 176.981 177.300 -0.822 0.000 1.229 204 P CA 0.028 62.188 63.100 -1.567 0.000 0.788 204 P CB -0.183 30.645 31.700 -1.453 0.000 1.072 205 I N -4.896 115.184 120.570 -0.817 0.000 3.102 205 I HA 0.470 4.640 4.170 -0.001 0.000 0.310 205 I C -1.229 174.661 176.117 -0.377 0.000 1.246 205 I CA -1.940 59.042 61.300 -0.531 0.000 0.979 205 I CB 1.375 39.038 38.000 -0.562 0.000 1.267 205 I HN -0.251 nan 8.210 nan 0.000 0.451 206 F N 1.436 121.128 119.950 -0.429 0.000 2.364 206 F HA 0.435 4.961 4.527 -0.001 0.000 0.316 206 F C 0.680 176.257 175.800 -0.372 0.000 1.133 206 F CA -0.599 57.166 58.000 -0.392 0.000 1.051 206 F CB 1.314 40.182 39.000 -0.220 0.000 1.342 206 F HN 0.438 nan 8.300 nan 0.000 0.507 207 F N 1.283 120.556 119.950 -1.128 0.000 2.416 207 F HA 0.130 4.657 4.527 -0.001 0.000 0.296 207 F C 0.333 175.808 175.800 -0.541 0.000 1.099 207 F CA 0.297 57.756 58.000 -0.902 0.000 1.427 207 F CB 0.270 38.304 39.000 -1.612 0.000 1.079 207 F HN 0.122 nan 8.300 nan 0.000 0.536 208 I N -3.837 116.607 120.570 -0.211 0.000 3.074 208 I HA 0.342 4.511 4.170 -0.001 0.000 0.310 208 I C 0.140 176.339 176.117 0.137 0.000 1.153 208 I CA -0.804 60.511 61.300 0.024 0.000 0.993 208 I CB 1.828 39.869 38.000 0.068 0.000 1.237 208 I HN -0.180 nan 8.210 nan 0.000 0.443 209 Q N 0.177 120.050 119.800 0.121 0.000 2.394 209 Q HA 0.202 4.541 4.340 -0.001 0.000 0.218 209 Q C -0.341 175.726 176.000 0.112 0.000 0.907 209 Q CA 0.315 56.178 55.803 0.102 0.000 0.919 209 Q CB 0.690 29.465 28.738 0.062 0.000 1.051 209 Q HN 0.698 nan 8.270 nan 0.000 0.538 210 D N -0.581 119.900 120.400 0.134 0.000 2.362 210 D HA 0.334 4.973 4.640 -0.001 0.000 0.247 210 D C 0.164 176.576 176.300 0.186 0.000 1.050 210 D CA -0.248 53.830 54.000 0.131 0.000 0.839 210 D CB 1.904 42.769 40.800 0.109 0.000 1.283 210 D HN 0.032 nan 8.370 nan 0.000 0.477 211 A N 3.273 126.178 122.820 0.143 0.000 2.032 211 A HA -0.242 4.078 4.320 -0.001 0.000 0.221 211 A C 1.807 179.521 177.584 0.216 0.000 1.165 211 A CA 1.809 53.926 52.037 0.134 0.000 0.645 211 A CB -0.857 18.165 19.000 0.038 0.000 0.807 211 A HN 0.844 nan 8.150 nan 0.000 0.453 212 H N -0.646 118.496 119.070 0.120 0.000 2.521 212 H HA 0.015 4.571 4.556 -0.000 0.000 0.286 212 H C 1.369 176.792 175.328 0.160 0.000 1.034 212 H CA 1.343 57.464 56.048 0.120 0.000 1.278 212 H CB 0.220 30.033 29.762 0.085 0.000 1.386 212 H HN 0.220 nan 8.280 nan 0.000 0.567 213 K N -0.203 120.405 120.400 0.347 0.000 2.393 213 K HA -0.048 4.272 4.320 -0.001 0.000 0.193 213 K C 1.503 178.285 176.600 0.302 0.000 1.026 213 K CA 0.039 56.524 56.287 0.330 0.000 1.064 213 K CB -0.311 32.405 32.500 0.359 0.000 0.833 213 K HN 0.321 nan 8.250 nan 0.000 0.521 214 F N 3.048 123.085 119.950 0.145 0.000 2.027 214 F HA -0.243 4.284 4.527 -0.001 0.000 0.297 214 F C -0.838 175.003 175.800 0.068 0.000 1.129 214 F CA 1.962 60.053 58.000 0.153 0.000 1.195 214 F CB -0.743 38.333 39.000 0.127 0.000 0.960 214 F HN 0.062 nan 8.300 nan 0.000 0.485 215 P HA -0.166 nan 4.420 nan 0.000 0.216 215 P C 1.030 178.094 177.300 -0.392 0.000 1.153 215 P CA 2.047 64.962 63.100 -0.308 0.000 0.858 215 P CB -0.145 31.424 31.700 -0.218 0.000 0.789 216 D N -1.023 119.305 120.400 -0.121 0.000 2.087 216 D HA -0.194 4.445 4.640 -0.001 0.000 0.192 216 D C 1.828 177.948 176.300 -0.300 0.000 0.993 216 D CA 1.152 55.130 54.000 -0.037 0.000 0.828 216 D CB -1.174 39.756 40.800 0.218 0.000 0.968 216 D HN 0.174 nan 8.370 nan 0.000 0.448 217 F N 1.597 121.170 119.950 -0.628 0.000 2.161 217 F HA -0.217 4.310 4.527 -0.001 0.000 0.300 217 F C 2.163 177.590 175.800 -0.622 0.000 1.089 217 F CA 1.079 58.462 58.000 -1.029 0.000 1.282 217 F CB -0.065 38.527 39.000 -0.681 0.000 1.010 217 F HN -0.220 nan 8.300 nan 0.000 0.485 218 V N 0.022 119.644 119.914 -0.486 0.000 2.323 218 V HA -0.305 3.815 4.120 -0.001 0.000 0.244 218 V C 2.221 178.114 176.094 -0.335 0.000 1.041 218 V CA 2.384 64.378 62.300 -0.509 0.000 1.025 218 V CB -1.051 30.430 31.823 -0.571 0.000 0.656 218 V HN 0.440 nan 8.190 nan 0.000 0.451 219 H N -0.352 118.543 119.070 -0.291 0.000 2.421 219 H HA -0.117 4.438 4.556 -0.001 0.000 0.298 219 H C 2.268 177.483 175.328 -0.190 0.000 1.087 219 H CA 1.013 56.950 56.048 -0.184 0.000 1.330 219 H CB 0.106 29.805 29.762 -0.105 0.000 1.388 219 H HN 0.484 nan 8.280 nan 0.000 0.526 220 A N 0.200 122.906 122.820 -0.190 0.000 1.872 220 A HA -0.092 4.228 4.320 -0.001 0.000 0.214 220 A C 2.466 179.934 177.584 -0.194 0.000 1.187 220 A CA 1.112 53.027 52.037 -0.202 0.000 0.614 220 A CB -0.793 17.987 19.000 -0.367 0.000 0.826 220 A HN 0.293 nan 8.150 nan 0.000 0.442 221 V N 0.285 119.939 119.914 -0.433 0.000 2.515 221 V HA -0.079 4.040 4.120 -0.001 0.000 0.250 221 V C 1.025 177.046 176.094 -0.121 0.000 1.058 221 V CA 1.221 63.290 62.300 -0.385 0.000 1.064 221 V CB -0.588 30.764 31.823 -0.786 0.000 0.675 221 V HN 0.352 nan 8.190 nan 0.000 0.461 222 K N 0.780 121.100 120.400 -0.132 0.000 2.234 222 K HA 0.184 4.504 4.320 -0.001 0.000 0.251 222 K C -2.232 174.303 176.600 -0.108 0.000 1.011 222 K CA -1.502 54.723 56.287 -0.103 0.000 0.889 222 K CB -0.517 31.944 32.500 -0.065 0.000 1.011 222 K HN 0.172 nan 8.250 nan 0.000 0.505 223 P HA -0.041 nan 4.420 nan 0.000 0.265 223 P C -0.541 176.684 177.300 -0.125 0.000 1.187 223 P CA 0.506 63.467 63.100 -0.231 0.000 0.766 223 P CB 0.282 31.865 31.700 -0.194 0.000 0.820 224 E N 5.193 125.350 120.200 -0.073 0.000 2.383 224 E HA 0.027 4.377 4.350 -0.001 0.000 0.264 224 E C -1.320 175.232 176.600 -0.080 0.000 1.050 224 E CA -1.477 54.928 56.400 0.009 0.000 0.896 224 E CB 0.038 29.822 29.700 0.139 0.000 0.982 224 E HN 0.394 nan 8.360 nan 0.000 0.424 225 P HA -0.215 nan 4.420 nan 0.000 0.220 225 P C 1.016 178.315 177.300 -0.002 0.000 1.148 225 P CA 1.454 64.529 63.100 -0.040 0.000 0.803 225 P CB -0.049 31.633 31.700 -0.031 0.000 0.782 226 H N -1.609 117.497 119.070 0.059 0.000 2.333 226 H HA -0.042 4.514 4.556 -0.001 0.000 0.302 226 H C 1.438 176.867 175.328 0.169 0.000 1.075 226 H CA 1.380 57.453 56.048 0.041 0.000 1.348 226 H CB -1.060 28.655 29.762 -0.079 0.000 1.393 226 H HN 0.300 nan 8.280 nan 0.000 0.509 227 W N 0.118 121.154 121.300 -0.439 0.000 2.725 227 W HA 0.681 5.341 4.660 -0.001 0.000 0.336 227 W C 0.390 176.786 176.519 -0.205 0.000 1.012 227 W CA -0.939 56.280 57.345 -0.209 0.000 1.566 227 W CB -0.580 28.826 29.460 -0.091 0.000 1.068 227 W HN 0.403 nan 8.180 nan 0.000 0.546 228 A N 1.395 124.193 122.820 -0.038 0.000 2.734 228 A HA -0.111 4.208 4.320 -0.001 0.000 0.296 228 A C -0.477 176.887 177.584 -0.367 0.000 1.474 228 A CA 1.362 53.297 52.037 -0.171 0.000 0.735 228 A CB -2.366 16.562 19.000 -0.121 0.000 1.062 228 A HN 0.463 nan 8.150 nan 0.000 0.463 229 I N 0.436 120.669 120.570 -0.561 0.000 2.802 229 I HA 0.525 4.695 4.170 -0.001 0.000 0.298 229 I C -2.432 173.394 176.117 -0.485 0.000 1.176 229 I CA -2.291 58.586 61.300 -0.704 0.000 1.025 229 I CB 2.955 40.092 38.000 -1.438 0.000 1.243 229 I HN 0.233 nan 8.210 nan 0.000 0.424 230 P HA 0.289 nan 4.420 nan 0.000 0.285 230 P C -1.441 175.676 177.300 -0.304 0.000 1.285 230 P CA -0.767 62.102 63.100 -0.386 0.000 0.854 230 P CB 1.169 32.702 31.700 -0.280 0.000 1.180 231 Q N 0.175 119.839 119.800 -0.226 0.000 2.288 231 Q HA 0.463 4.803 4.340 -0.001 0.000 0.258 231 Q C 0.965 176.886 176.000 -0.132 0.000 0.957 231 Q CA 0.986 56.690 55.803 -0.165 0.000 0.919 231 Q CB -0.592 28.066 28.738 -0.132 0.000 1.185 231 Q HN 0.802 nan 8.270 nan 0.000 0.408 232 G N 3.727 112.455 108.800 -0.120 0.000 2.273 232 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.280 232 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.280 232 G C -0.580 174.270 174.900 -0.083 0.000 1.047 232 G CA 0.529 45.576 45.100 -0.088 0.000 0.869 232 G HN 0.554 nan 8.290 nan 0.000 0.502 233 Q N -1.001 118.734 119.800 -0.108 0.000 2.284 233 Q HA 0.478 4.818 4.340 -0.001 0.000 0.269 233 Q C 0.821 176.776 176.000 -0.074 0.000 1.026 233 Q CA -0.195 55.566 55.803 -0.069 0.000 0.831 233 Q CB 1.686 30.408 28.738 -0.026 0.000 1.322 233 Q HN 0.351 nan 8.270 nan 0.000 0.419 234 S N 0.095 115.680 115.700 -0.191 0.000 2.522 234 S HA 0.026 4.495 4.470 -0.001 0.000 0.227 234 S C 1.184 175.799 174.600 0.024 0.000 0.986 234 S CA 0.325 58.223 58.200 -0.505 0.000 0.929 234 S CB 0.051 62.467 63.200 -1.306 0.000 0.769 234 S HN 0.662 nan 8.310 nan 0.000 0.529 235 A N 2.673 125.651 122.820 0.263 0.000 3.076 235 A HA 0.418 4.737 4.320 -0.001 0.000 0.269 235 A C 0.296 178.156 177.584 0.459 0.000 1.916 235 A CA -0.379 51.903 52.037 0.407 0.000 1.492 235 A CB -1.362 17.795 19.000 0.261 0.000 1.000 235 A HN 0.870 nan 8.150 nan 0.000 0.615 236 H N -3.288 115.975 119.070 0.320 0.000 2.918 236 H HA 0.511 5.066 4.556 -0.001 0.000 0.303 236 H C -0.182 175.355 175.328 0.347 0.000 1.380 236 H CA -0.726 55.489 56.048 0.278 0.000 1.134 236 H CB 0.203 30.085 29.762 0.200 0.000 1.842 236 H HN 0.067 nan 8.280 nan 0.000 0.533 237 D N 0.157 120.696 120.400 0.231 0.000 2.077 237 D HA -0.176 4.464 4.640 -0.001 0.000 0.193 237 D C 2.182 178.520 176.300 0.064 0.000 0.989 237 D CA 3.208 57.308 54.000 0.167 0.000 0.831 237 D CB -0.755 40.142 40.800 0.161 0.000 0.979 237 D HN 0.772 nan 8.370 nan 0.000 0.449 238 T N -0.640 113.927 114.554 0.021 0.000 2.680 238 T HA -0.315 4.035 4.350 -0.001 0.000 0.268 238 T C 1.938 176.573 174.700 -0.108 0.000 1.033 238 T CA 1.371 63.468 62.100 -0.006 0.000 1.152 238 T CB -0.957 67.956 68.868 0.076 0.000 0.859 238 T HN 0.128 nan 8.240 nan 0.000 0.452 239 F N 0.873 120.509 119.950 -0.523 0.000 2.075 239 F HA 0.065 4.592 4.527 -0.001 0.000 0.297 239 F C 1.897 177.426 175.800 -0.452 0.000 1.113 239 F CA 0.606 58.229 58.000 -0.627 0.000 1.218 239 F CB -0.662 37.782 39.000 -0.926 0.000 0.984 239 F HN 0.201 nan 8.300 nan 0.000 0.472 240 W N 0.090 121.258 121.300 -0.220 0.000 2.658 240 W HA 0.002 4.662 4.660 -0.000 0.000 0.263 240 W C 2.233 178.662 176.519 -0.149 0.000 1.274 240 W CA 0.568 57.773 57.345 -0.234 0.000 1.343 240 W CB -0.471 28.955 29.460 -0.056 0.000 1.106 240 W HN 0.007 nan 8.180 nan 0.000 0.615 241 D N -0.154 120.302 120.400 0.094 0.000 2.092 241 D HA -0.293 4.346 4.640 -0.001 0.000 0.193 241 D C 1.839 178.153 176.300 0.023 0.000 0.994 241 D CA 1.493 55.530 54.000 0.061 0.000 0.828 241 D CB -0.458 40.379 40.800 0.061 0.000 0.963 241 D HN 0.198 nan 8.370 nan 0.000 0.450 242 Y N 0.448 120.651 120.300 -0.163 0.000 2.163 242 Y HA -0.131 4.419 4.550 -0.000 0.000 0.288 242 Y C 2.287 178.068 175.900 -0.198 0.000 1.136 242 Y CA 1.241 59.243 58.100 -0.163 0.000 1.147 242 Y CB -0.465 37.886 38.460 -0.181 0.000 0.987 242 Y HN -0.140 nan 8.280 nan 0.000 0.509 243 V N 0.329 120.135 119.914 -0.180 0.000 2.282 243 V HA -0.378 3.741 4.120 -0.001 0.000 0.249 243 V C 2.694 178.737 176.094 -0.084 0.000 1.057 243 V CA 2.397 64.573 62.300 -0.206 0.000 1.032 243 V CB -1.274 30.313 31.823 -0.393 0.000 0.645 243 V HN 0.688 nan 8.190 nan 0.000 0.447 244 S N -0.172 115.513 115.700 -0.026 0.000 2.382 244 S HA -0.146 4.324 4.470 -0.001 0.000 0.228 244 S C 1.735 176.307 174.600 -0.047 0.000 1.027 244 S CA 1.724 59.929 58.200 0.009 0.000 0.991 244 S CB -0.512 62.710 63.200 0.037 0.000 0.823 244 S HN 0.515 nan 8.310 nan 0.000 0.469 245 L N 0.368 121.525 121.223 -0.110 0.000 2.592 245 L HA 0.324 4.664 4.340 -0.001 0.000 0.227 245 L C 0.677 177.417 176.870 -0.218 0.000 1.127 245 L CA 0.240 54.993 54.840 -0.144 0.000 0.884 245 L CB 0.071 42.039 42.059 -0.151 0.000 1.065 245 L HN 0.260 nan 8.230 nan 0.000 0.457 246 Q N -0.092 119.550 119.800 -0.263 0.000 3.064 246 Q HA 0.235 4.575 4.340 -0.001 0.000 0.258 246 Q C -1.880 174.054 176.000 -0.110 0.000 0.972 246 Q CA -1.493 54.152 55.803 -0.263 0.000 0.761 246 Q CB 1.413 29.823 28.738 -0.548 0.000 1.281 246 Q HN -0.008 nan 8.270 nan 0.000 0.455 247 P HA -0.252 nan 4.420 nan 0.000 0.218 247 P C 0.945 178.259 177.300 0.024 0.000 1.146 247 P CA 1.382 64.479 63.100 -0.005 0.000 0.813 247 P CB 0.242 31.939 31.700 -0.005 0.000 0.778 248 E N 0.255 120.462 120.200 0.012 0.000 2.187 248 E HA -0.228 4.122 4.350 -0.001 0.000 0.199 248 E C 1.666 178.311 176.600 0.075 0.000 1.004 248 E CA 1.960 58.383 56.400 0.039 0.000 0.813 248 E CB -1.517 28.200 29.700 0.029 0.000 0.736 248 E HN 0.340 nan 8.360 nan 0.000 0.468 249 T N -0.530 114.075 114.554 0.086 0.000 3.023 249 T HA 0.014 4.364 4.350 -0.001 0.000 0.266 249 T C 1.951 176.786 174.700 0.225 0.000 1.093 249 T CA 0.475 62.674 62.100 0.165 0.000 1.129 249 T CB -0.396 68.567 68.868 0.158 0.000 0.899 249 T HN 0.137 nan 8.240 nan 0.000 0.491 250 L N 0.470 121.797 121.223 0.174 0.000 2.021 250 L HA -0.218 4.122 4.340 -0.001 0.000 0.215 250 L C 2.806 179.846 176.870 0.283 0.000 1.074 250 L CA 2.366 57.331 54.840 0.208 0.000 0.760 250 L CB -0.985 41.163 42.059 0.149 0.000 0.889 250 L HN 0.475 nan 8.230 nan 0.000 0.433 251 H N -0.082 119.068 119.070 0.133 0.000 2.265 251 H HA -0.252 4.304 4.556 -0.000 0.000 0.295 251 H C 2.316 177.777 175.328 0.221 0.000 1.084 251 H CA 2.092 58.236 56.048 0.159 0.000 1.261 251 H CB 0.070 29.890 29.762 0.097 0.000 1.360 251 H HN 0.387 nan 8.280 nan 0.000 0.487 252 N N -0.415 118.319 118.700 0.057 0.000 2.120 252 N HA -0.158 4.581 4.740 -0.001 0.000 0.188 252 N C 2.020 177.650 175.510 0.200 0.000 1.024 252 N CA 1.143 54.085 53.050 -0.180 0.000 0.852 252 N CB 0.140 38.077 38.487 -0.918 0.000 1.003 252 N HN 0.118 nan 8.380 nan 0.000 0.424 253 V N 1.246 121.427 119.914 0.444 0.000 2.380 253 V HA -0.278 3.842 4.120 -0.001 0.000 0.251 253 V C 2.385 178.732 176.094 0.422 0.000 1.063 253 V CA 1.497 64.121 62.300 0.541 0.000 1.055 253 V CB -0.461 31.621 31.823 0.431 0.000 0.657 253 V HN 0.387 nan 8.190 nan 0.000 0.455 254 M N -0.838 118.981 119.600 0.365 0.000 2.065 254 M HA -0.188 4.291 4.480 -0.001 0.000 0.259 254 M C 1.805 178.247 176.300 0.237 0.000 1.071 254 M CA 2.088 57.551 55.300 0.272 0.000 1.109 254 M CB -0.786 31.964 32.600 0.250 0.000 1.313 254 M HN 0.441 nan 8.290 nan 0.000 0.408 255 W N -0.314 121.049 121.300 0.104 0.000 2.342 255 W HA -0.135 4.524 4.660 -0.000 0.000 0.297 255 W C 2.501 179.080 176.519 0.100 0.000 1.213 255 W CA 1.910 59.291 57.345 0.060 0.000 1.251 255 W CB -1.125 28.305 29.460 -0.049 0.000 1.136 255 W HN 0.353 nan 8.180 nan 0.000 0.526 256 A N -0.586 122.457 122.820 0.372 0.000 1.898 256 A HA -0.180 4.140 4.320 -0.001 0.000 0.216 256 A C 1.919 179.665 177.584 0.271 0.000 1.181 256 A CA 1.665 53.896 52.037 0.324 0.000 0.620 256 A CB -0.635 18.605 19.000 0.400 0.000 0.819 256 A HN 0.099 nan 8.150 nan 0.000 0.442 257 M N 0.961 120.729 119.600 0.279 0.000 2.557 257 M HA 0.004 4.484 4.480 -0.001 0.000 0.259 257 M C 1.460 177.848 176.300 0.146 0.000 1.086 257 M CA 0.821 56.258 55.300 0.228 0.000 1.096 257 M CB -1.547 31.208 32.600 0.258 0.000 1.424 257 M HN 0.567 nan 8.290 nan 0.000 0.488 258 S N 0.302 116.078 115.700 0.127 0.000 2.633 258 S HA 0.068 4.538 4.470 -0.001 0.000 0.257 258 S C 0.789 175.440 174.600 0.086 0.000 1.265 258 S CA -0.269 57.967 58.200 0.061 0.000 0.980 258 S CB 0.953 64.144 63.200 -0.016 0.000 1.017 258 S HN 0.179 nan 8.310 nan 0.000 0.577 259 D N 0.021 120.458 120.400 0.061 0.000 2.347 259 D HA 0.096 4.736 4.640 -0.001 0.000 0.215 259 D C 1.767 178.135 176.300 0.113 0.000 0.976 259 D CA 0.264 54.309 54.000 0.075 0.000 0.884 259 D CB -0.090 40.742 40.800 0.052 0.000 0.915 259 D HN 0.336 nan 8.370 nan 0.000 0.526 260 R N 0.072 120.666 120.500 0.158 0.000 2.237 260 R HA 0.043 4.382 4.340 -0.001 0.000 0.219 260 R C 1.940 178.372 176.300 0.221 0.000 1.080 260 R CA 0.555 56.796 56.100 0.235 0.000 0.995 260 R CB -0.974 29.562 30.300 0.394 0.000 0.875 260 R HN 0.144 nan 8.270 nan 0.000 0.462 261 G N 1.037 109.952 108.800 0.191 0.000 2.712 261 G HA2 0.042 4.001 3.960 -0.001 0.000 0.212 261 G HA3 0.042 4.001 3.960 -0.001 0.000 0.212 261 G C 0.948 175.928 174.900 0.134 0.000 1.142 261 G CA 0.037 45.245 45.100 0.181 0.000 0.789 261 G HN 0.419 nan 8.290 nan 0.000 0.535 262 I N -1.620 119.015 120.570 0.108 0.000 2.900 262 I HA 0.351 4.521 4.170 -0.001 0.000 0.331 262 I C -2.519 173.623 176.117 0.042 0.000 1.427 262 I CA -2.139 59.201 61.300 0.066 0.000 0.836 262 I CB 1.149 39.182 38.000 0.054 0.000 2.115 262 I HN -0.246 nan 8.210 nan 0.000 0.578 263 P HA 0.161 nan 4.420 nan 0.000 0.271 263 P C 0.278 177.549 177.300 -0.048 0.000 1.233 263 P CA -0.173 62.941 63.100 0.022 0.000 0.789 263 P CB 0.865 32.593 31.700 0.047 0.000 0.951 264 R N -0.500 119.965 120.500 -0.059 0.000 2.308 264 R HA 0.287 4.626 4.340 -0.001 0.000 0.202 264 R C 0.374 176.577 176.300 -0.163 0.000 0.898 264 R CA -0.166 55.878 56.100 -0.093 0.000 1.046 264 R CB 0.046 30.314 30.300 -0.053 0.000 1.026 264 R HN 0.527 nan 8.270 nan 0.000 0.512 265 S N -1.577 114.002 115.700 -0.201 0.000 2.578 265 S HA 0.202 4.671 4.470 -0.001 0.000 0.272 265 S C -0.295 174.103 174.600 -0.336 0.000 1.145 265 S CA -0.984 57.026 58.200 -0.316 0.000 0.835 265 S CB 0.560 63.639 63.200 -0.202 0.000 1.104 265 S HN 0.036 nan 8.310 nan 0.000 0.458 266 Y N 1.769 121.851 120.300 -0.363 0.000 2.242 266 Y HA 0.008 4.557 4.550 -0.001 0.000 0.291 266 Y C 2.550 178.090 175.900 -0.599 0.000 1.137 266 Y CA 1.480 59.154 58.100 -0.709 0.000 1.181 266 Y CB -0.757 36.916 38.460 -1.311 0.000 0.989 266 Y HN 0.701 nan 8.280 nan 0.000 0.527 267 R N -0.340 120.011 120.500 -0.248 0.000 2.139 267 R HA -0.113 4.227 4.340 -0.001 0.000 0.243 267 R C 1.314 177.574 176.300 -0.068 0.000 1.145 267 R CA 1.699 57.711 56.100 -0.146 0.000 0.976 267 R CB -1.109 29.138 30.300 -0.089 0.000 0.866 267 R HN 0.345 nan 8.270 nan 0.000 0.449 268 T N -2.732 111.789 114.554 -0.056 0.000 3.258 268 T HA 0.382 4.732 4.350 -0.001 0.000 0.263 268 T C 0.134 174.868 174.700 0.058 0.000 0.983 268 T CA -0.473 61.634 62.100 0.012 0.000 0.907 268 T CB 0.043 68.915 68.868 0.008 0.000 1.096 268 T HN 0.002 nan 8.240 nan 0.000 0.556 269 M N 1.739 121.384 119.600 0.076 0.000 2.478 269 M HA 0.440 4.919 4.480 -0.001 0.000 0.327 269 M C -0.398 176.058 176.300 0.261 0.000 1.187 269 M CA -0.551 54.852 55.300 0.171 0.000 1.022 269 M CB 1.547 34.253 32.600 0.176 0.000 1.629 269 M HN 0.123 nan 8.290 nan 0.000 0.461 270 E N 1.230 121.591 120.200 0.268 0.000 2.318 270 E HA 0.541 4.891 4.350 -0.001 0.000 0.265 270 E C -0.473 176.197 176.600 0.117 0.000 1.069 270 E CA -0.414 56.085 56.400 0.165 0.000 0.893 270 E CB 1.519 31.325 29.700 0.177 0.000 1.076 270 E HN 0.838 nan 8.360 nan 0.000 0.414 271 G N 1.201 109.835 108.800 -0.277 0.000 2.638 271 G HA2 0.604 4.563 3.960 -0.001 0.000 0.302 271 G HA3 0.604 4.563 3.960 -0.001 0.000 0.302 271 G C -1.433 172.998 174.900 -0.782 0.000 1.365 271 G CA -0.524 44.352 45.100 -0.375 0.000 0.987 271 G HN 0.269 nan 8.290 nan 0.000 0.495 272 F N 0.298 120.166 119.950 -0.136 0.000 2.578 272 F HA 0.539 5.065 4.527 -0.001 0.000 0.311 272 F C 1.069 176.768 175.800 -0.168 0.000 1.094 272 F CA -0.689 57.154 58.000 -0.261 0.000 0.923 272 F CB 2.784 41.597 39.000 -0.312 0.000 1.230 272 F HN 0.580 nan 8.300 nan 0.000 0.450 273 G N 0.950 109.780 108.800 0.050 0.000 2.880 273 G HA2 0.214 4.173 3.960 -0.001 0.000 0.209 273 G HA3 0.214 4.173 3.960 -0.001 0.000 0.209 273 G C 1.147 176.114 174.900 0.112 0.000 1.157 273 G CA 0.542 45.742 45.100 0.167 0.000 0.779 273 G HN 0.811 nan 8.290 nan 0.000 0.539 274 I N -0.746 119.806 120.570 -0.031 0.000 4.687 274 I HA -0.362 3.807 4.170 -0.001 0.000 0.047 274 I C 0.801 176.788 176.117 -0.217 0.000 0.625 274 I CA 1.723 62.893 61.300 -0.216 0.000 0.733 274 I CB -1.316 36.452 38.000 -0.386 0.000 0.682 274 I HN 0.273 nan 8.210 nan 0.000 0.158 275 H N 2.044 121.116 119.070 0.004 0.000 2.836 275 H HA 0.188 4.744 4.556 -0.001 0.000 0.368 275 H C 0.119 175.375 175.328 -0.121 0.000 1.164 275 H CA 0.760 56.719 56.048 -0.149 0.000 1.425 275 H CB 0.185 29.689 29.762 -0.431 0.000 1.414 275 H HN 0.234 nan 8.280 nan 0.000 0.614 276 T N 3.184 117.690 114.554 -0.080 0.000 2.771 276 T HA 0.317 4.667 4.350 -0.001 0.000 0.291 276 T C 0.054 174.685 174.700 -0.116 0.000 0.954 276 T CA -0.190 61.872 62.100 -0.063 0.000 1.045 276 T CB 0.053 68.848 68.868 -0.123 0.000 0.917 276 T HN 0.240 nan 8.240 nan 0.000 0.484 277 F N 1.138 121.058 119.950 -0.051 0.000 2.671 277 F HA 0.643 5.169 4.527 -0.001 0.000 0.373 277 F C 0.958 176.780 175.800 0.038 0.000 1.122 277 F CA -1.295 56.705 58.000 -0.000 0.000 1.082 277 F CB 1.414 40.406 39.000 -0.014 0.000 1.399 277 F HN 0.152 nan 8.300 nan 0.000 0.509 278 R N 0.749 121.395 120.500 0.243 0.000 2.711 278 R HA 0.651 4.990 4.340 -0.001 0.000 0.284 278 R C -1.574 174.751 176.300 0.041 0.000 0.968 278 R CA -0.844 55.300 56.100 0.074 0.000 0.924 278 R CB 1.872 32.167 30.300 -0.007 0.000 1.162 278 R HN 0.462 nan 8.270 nan 0.000 0.465 279 L N 3.715 124.922 121.223 -0.028 0.000 2.325 279 L HA 0.548 4.888 4.340 -0.001 0.000 0.278 279 L C -0.652 176.176 176.870 -0.069 0.000 1.023 279 L CA -1.023 53.793 54.840 -0.041 0.000 0.811 279 L CB 1.581 43.614 42.059 -0.044 0.000 1.249 279 L HN 0.370 nan 8.230 nan 0.000 0.431 280 I N 2.583 123.114 120.570 -0.064 0.000 2.478 280 I HA 0.268 4.438 4.170 -0.001 0.000 0.287 280 I C -0.284 175.798 176.117 -0.059 0.000 1.042 280 I CA -0.834 60.426 61.300 -0.065 0.000 1.067 280 I CB 1.421 39.387 38.000 -0.056 0.000 1.233 280 I HN 0.614 nan 8.210 nan 0.000 0.431 281 N N 4.578 123.245 118.700 -0.056 0.000 2.491 281 N HA 0.450 5.190 4.740 -0.001 0.000 0.279 281 N C 0.877 176.364 175.510 -0.039 0.000 1.236 281 N CA -0.303 52.719 53.050 -0.047 0.000 0.982 281 N CB 0.701 39.161 38.487 -0.045 0.000 1.194 281 N HN 0.507 nan 8.380 nan 0.000 0.582 282 A N -0.685 122.115 122.820 -0.032 0.000 2.131 282 A HA -0.132 4.188 4.320 -0.001 0.000 0.220 282 A C 1.489 179.058 177.584 -0.024 0.000 1.158 282 A CA 1.402 53.424 52.037 -0.026 0.000 0.665 282 A CB -0.810 18.178 19.000 -0.020 0.000 0.795 282 A HN 0.809 nan 8.150 nan 0.000 0.460 283 E N -1.944 118.239 120.200 -0.028 0.000 2.474 283 E HA 0.321 4.671 4.350 -0.001 0.000 0.195 283 E C 1.097 177.679 176.600 -0.031 0.000 1.039 283 E CA 0.640 57.024 56.400 -0.026 0.000 0.881 283 E CB 0.134 29.819 29.700 -0.026 0.000 0.970 283 E HN 0.679 nan 8.360 nan 0.000 0.486 284 G N 1.735 110.513 108.800 -0.036 0.000 2.141 284 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.242 284 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.242 284 G C 0.205 175.073 174.900 -0.054 0.000 0.982 284 G CA 0.395 45.470 45.100 -0.042 0.000 0.662 284 G HN 0.201 nan 8.290 nan 0.000 0.527 285 K N 0.915 121.281 120.400 -0.057 0.000 2.312 285 K HA 0.709 5.029 4.320 -0.001 0.000 0.287 285 K C 0.578 177.120 176.600 -0.097 0.000 1.062 285 K CA 0.386 56.630 56.287 -0.071 0.000 0.934 285 K CB 0.781 33.245 32.500 -0.059 0.000 1.027 285 K HN 0.802 nan 8.250 nan 0.000 0.478 286 A N 3.760 126.497 122.820 -0.137 0.000 2.309 286 A HA 0.511 4.830 4.320 -0.001 0.000 0.298 286 A C -0.719 176.712 177.584 -0.256 0.000 1.165 286 A CA -0.508 51.409 52.037 -0.200 0.000 0.821 286 A CB 0.734 19.578 19.000 -0.260 0.000 1.102 286 A HN 0.767 nan 8.150 nan 0.000 0.500 287 T N 2.319 116.728 114.554 -0.241 0.000 2.841 287 T HA 0.512 4.862 4.350 -0.001 0.000 0.285 287 T C -0.596 173.979 174.700 -0.209 0.000 0.991 287 T CA -0.163 61.808 62.100 -0.214 0.000 0.966 287 T CB 0.450 69.262 68.868 -0.094 0.000 0.962 287 T HN 0.339 nan 8.240 nan 0.000 0.438 288 F N 2.157 122.090 119.950 -0.029 0.000 2.506 288 F HA 0.497 5.024 4.527 -0.001 0.000 0.351 288 F C 0.668 176.432 175.800 -0.061 0.000 1.136 288 F CA -0.259 57.718 58.000 -0.038 0.000 1.298 288 F CB 0.539 39.518 39.000 -0.035 0.000 1.145 288 F HN 0.242 nan 8.300 nan 0.000 0.593 289 V N 4.114 124.095 119.914 0.112 0.000 3.087 289 V HA 0.644 4.764 4.120 -0.001 0.000 0.306 289 V C -1.164 174.795 176.094 -0.225 0.000 1.187 289 V CA -0.786 61.458 62.300 -0.093 0.000 0.999 289 V CB 2.371 34.063 31.823 -0.218 0.000 1.049 289 V HN 0.766 nan 8.190 nan 0.000 0.431 290 R N 3.745 124.088 120.500 -0.262 0.000 2.686 290 R HA 0.555 4.894 4.340 -0.001 0.000 0.283 290 R C -1.900 174.225 176.300 -0.291 0.000 0.978 290 R CA -0.472 55.465 56.100 -0.272 0.000 0.897 290 R CB 2.196 32.475 30.300 -0.034 0.000 1.192 290 R HN 0.612 nan 8.270 nan 0.000 0.457 291 F N 2.226 122.144 119.950 -0.053 0.000 2.421 291 F HA 0.408 4.935 4.527 -0.001 0.000 0.337 291 F C 0.790 176.353 175.800 -0.395 0.000 1.105 291 F CA -0.281 57.592 58.000 -0.212 0.000 1.049 291 F CB 1.023 39.836 39.000 -0.311 0.000 1.139 291 F HN 0.165 nan 8.300 nan 0.000 0.479 292 H N 1.522 120.495 119.070 -0.161 0.000 2.600 292 H HA 0.224 4.780 4.556 -0.000 0.000 0.357 292 H C -1.468 173.593 175.328 -0.445 0.000 1.106 292 H CA -0.916 54.957 56.048 -0.292 0.000 1.193 292 H CB 1.790 31.465 29.762 -0.144 0.000 1.594 292 H HN 0.697 nan 8.280 nan 0.000 0.526 293 W N 3.179 124.317 121.300 -0.269 0.000 2.417 293 W HA 0.352 5.012 4.660 -0.001 0.000 0.315 293 W C -0.195 176.257 176.519 -0.113 0.000 1.045 293 W CA -0.783 56.434 57.345 -0.213 0.000 1.221 293 W CB 1.397 30.548 29.460 -0.514 0.000 1.309 293 W HN 0.181 nan 8.180 nan 0.000 0.453 294 K N 4.592 125.165 120.400 0.289 0.000 2.394 294 K HA 0.350 4.670 4.320 -0.001 0.000 0.260 294 K C -2.463 174.272 176.600 0.225 0.000 0.967 294 K CA -1.760 54.649 56.287 0.204 0.000 0.855 294 K CB 1.739 34.331 32.500 0.153 0.000 1.101 294 K HN 0.205 nan 8.250 nan 0.000 0.433 295 P HA 0.191 nan 4.420 nan 0.000 0.276 295 P C 0.222 177.600 177.300 0.131 0.000 1.243 295 P CA -0.355 62.844 63.100 0.165 0.000 0.768 295 P CB 0.806 32.589 31.700 0.140 0.000 0.856 296 L N 1.125 122.421 121.223 0.121 0.000 2.591 296 L HA 0.170 4.510 4.340 -0.001 0.000 0.228 296 L C 1.432 178.345 176.870 0.072 0.000 1.133 296 L CA -0.056 54.844 54.840 0.099 0.000 0.880 296 L CB -0.390 41.733 42.059 0.107 0.000 1.033 296 L HN 0.390 nan 8.230 nan 0.000 0.450 297 A N 0.000 122.857 122.820 0.062 0.000 2.254 297 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 297 A CA 0.000 52.062 52.037 0.042 0.000 0.836 297 A CB 0.000 19.015 19.000 0.025 0.000 0.831 297 A HN 0.000 nan 8.150 nan 0.000 0.486